1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one

C15H19F2NO3 — CID 129348408

IUPAC1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO3/c1-15(2,21)7-14(20)18-8-10(19)6-13(18)9-3-4-11(16)12(17)5-9/h3-5,10,13,19,21H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyRDILNSTUAFXOPM-GXFFZTMASA-N
MW299.32 g/mol
LogP1.76
Rot. Bonds3

About 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one

1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 129348408) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID129348408
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO3/c1-15(2,21)7-14(20)18-8-10(19)6-13(18)9-3-4-11(16)12(17)5-9/h3-5,10,13,19,21H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyRDILNSTUAFXOPM-GXFFZTMASA-N
XLogP1.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 129348408) is 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one is CC(C)(O)CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is RDILNSTUAFXOPM-GXFFZTMASA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-15(2,21)7-14(20)18-8-10(19)6-13(18)9-3-4-11(16)12(17)5-9/h3-5,10,13,19,21H,6-8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 299.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 129348408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).